(2S)-5-(diaminomethylideneazaniumyl)-2-[[3-(4-fluorophenyl)-7-hydroxy-4-oxochromene-2-carbonyl]amino]pentanoate
Formula:C22H21N4O6F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(2S)-5-(diaminomethylideneazaniumyl)-2-[[3-(4-fluorophenyl)-7-hydroxy-4-oxochromene-2-carbonyl]amino]pentanoate is a drug-like molecule.
| MolName | (2S)-5-(diaminomethylideneazaniumyl)-2-[[3-(4-fluorophenyl)-7-hydroxy-4-oxochromene-2-carbonyl]amino]pentanoate |
| MolecularFormula | C22H21N4O6F |
| Smiles | NC(N)=[NH+]CCC[C@@H](C([O-])=O)NC(C(Oc1c2ccc(O)c1)=C(c(cc1)ccc1F)C2=O)=O |
| InChI | InChI=1S/C22H21FN4O6/c23-12-5-3-11(4-6-12)17-18(29)14-8-7-13(28)10-16(14)33-19(17)20(30)27-15(21(31)32)2-1-9-26-22(24)25/h3-8,10,15,28H,1-2,9H2,(H,27,30)(H,31,32)(H4,24,25,26)/t15-/m0/s1 |
| InChIK | IGUYXYURIISSQA-HNNXBMFYSA-N |
| TotalMolweight | 456.429 |
| Molweight | 456.429 |
| MonoisotopicMass | 456.144514 |
| CLogP | -1.8998 |
| CLogS | -4.219 |
| H Acceptors | 10 |
| H Donors | 5 |
| TotalSurfaceArea | 319.66 |
| Relative PSA | 0.37071 |
| PolarSurfaceArea | 181.77 |
| Druglikeness | 1.6937 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 3 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - (2S)-5-(diaminomethylideneazaniumyl)-2-[[3-(4-fluorophenyl)-7-hydroxy-4-oxochromene-2-carbonyl]amino]pentanoate | 2 - (2S)-5-(diaminomethylideneazaniumyl)-2-[[3-(4-fluorophenyl)-7-hydroxy-4-oxochromene-2-carbonyl]amino]pentanoate
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